CID 505558

Tert-butyl 4-[n-(2-naphthylmethyl)-3-phenyl-anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C31H29NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=CC(=C3)C4=CC=CC=C4
InChI
InChI=1S/C31H29NO4/c1-31(2,3)36-30(35)28(33)20-29(34)32(21-22-16-17-24-12-7-8-13-25(24)18-22)27-15-9-14-26(19-27)23-10-5-4-6-11-23/h4-19H,20-21H2,1-3H3
InChIKey
PPLLVJMBRZDHEU-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.20966 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.21694 219.3
[M+Na]+ 502.19888 221.4
[M-H]- 478.20238 229.4
[M+NH4]+ 497.24348 226.4
[M+K]+ 518.17282 217.8
[M+H-H2O]+ 462.20692 207.8
[M+HCOO]- 524.20786 236.4
[M+CH3COO]- 538.22351 243.3
[M+Na-2H]- 500.18433 219.8
[M]+ 479.20911 221.9
[M]- 479.21021 221.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.